3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C21H22F3N3O3 — CID 19082054

IUPAC3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOCc1ccc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)cn1
InChIInChI=1S/C21H22F3N3O3/c1-13-9-16(19-26-20(30-27-19)21(22,23)24)10-14(2)18(13)29-8-4-5-15-6-7-17(12-28-3)25-11-15/h6-7,9-11H,4-5,8,12H2,1-3H3
InChIKeyISJJGMPGVOPQGO-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.93
Rot. Bonds8

About 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 19082054) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID19082054
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOCc1ccc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)cn1
InChIInChI=1S/C21H22F3N3O3/c1-13-9-16(19-26-20(30-27-19)21(22,23)24)10-14(2)18(13)29-8-4-5-15-6-7-17(12-28-3)25-11-15/h6-7,9-11H,4-5,8,12H2,1-3H3
InChIKeyISJJGMPGVOPQGO-UHFFFAOYSA-N
XLogP4.93
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 19082061
3-[4-[3-[3-[2-[2-[[4-[2-[2-[[5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethoxymethyl]-1,2-oxazol-5-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 11170674
3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162667897
3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 15954678
3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449151
3-[6-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]-5-fluoro-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449116
3-[3,5-dimethyl-4-[3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]oxy]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449142
3-[3,5-dimethyl-4-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582586
3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582280
3-[3,5-dimethyl-4-[3-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71581777
4-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 169006546
5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]pyrazine-2-carbonitrile
CID 90449135

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 19082054) is 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is COCc1ccc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)cn1.
What is the InChIKey of 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is ISJJGMPGVOPQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-13-9-16(19-26-20(30-27-19)21(22,23)24)10-14(2)18(13)29-8-4-5-15-6-7-17(12-28-3)25-11-15/h6-7,9-11H,4-5,8,12H2,1-3H3.
What are the key properties of 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 421.42 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19082054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).